diethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate

C39H36F3NO10 — CID 11181737

IUPACdiethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
SMILESCCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(OC(=O)COC)c1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C39H36F3NO10/c1-4-50-36(47)38(37(48)51-5-2,27-11-7-6-8-12-27)24-52-33(44)22-25-15-20-31(32(21-25)53-34(45)23-49-3)43-35(46)30-14-10-9-13-29(30)26-16-18-28(19-17-26)39(40,41)42/h6-21H,4-5,22-24H2,1-3H3,(H,43,46)
InChIKeyVWTXGKZAYOJWJK-UHFFFAOYSA-N
MW735.71 g/mol
LogP6.33
Rot. Bonds15

About diethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate

diethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (PubChem CID 11181737) has the molecular formula C39H36F3NO10 and a molecular weight of 735.71 g/mol. Its IUPAC name is diethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
PubChem CID11181737
Molecular FormulaC39H36F3NO10
Molecular Weight735.71 g/mol
Exact Mass735.23
IUPAC Namediethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
SMILESCCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(OC(=O)COC)c1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C39H36F3NO10/c1-4-50-36(47)38(37(48)51-5-2,27-11-7-6-8-12-27)24-52-33(44)22-25-15-20-31(32(21-25)53-34(45)23-49-3)43-35(46)30-14-10-9-13-29(30)26-16-18-28(19-17-26)39(40,41)42/h6-21H,4-5,22-24H2,1-3H3,(H,43,46)
InChIKeyVWTXGKZAYOJWJK-UHFFFAOYSA-N
XLogP6.33
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.71
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The IUPAC name of diethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (CID 11181737) is diethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(OC(=O)COC)c1)(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The InChIKey is VWTXGKZAYOJWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3NO10/c1-4-50-36(47)38(37(48)51-5-2,27-11-7-6-8-12-27)24-52-33(44)22-25-15-20-31(32(21-25)53-34(45)23-49-3)43-35(46)30-14-10-9-13-29(30)26-16-18-28(19-17-26)39(40,41)42/h6-21H,4-5,22-24H2,1-3H3,(H,43,46).
What are the key properties of diethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
diethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate has a molecular weight of 735.71 g/mol, XLogP of 6.33, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[3-(2-methoxyacetyl)oxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is sourced from PubChem (CID 11181737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).